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	hartrees
Energy at 0K	-116.918222
Energy at 298.15K	-116.924301
HF Energy	-116.918222
Nuclear repulsion energy	74.671198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3109	1.64
2	A'	3492	3080	1.72
3	A'	3472	3062	1.99
4	A'	3322	2931	0.95
5	A'	1698	1498	4.48
6	A'	1687	1488	8.89
7	A'	1594	1406	2.65
8	A'	1289	1137	9.67
9	A'	1145	1010	2.99
10	A'	958	845	1.15
11	A'	453	400	8.61
12	A'	367	324	4.09
13	A'	131	115	0.15
14	A"	3522	3106	0.19
15	A"	3472	3062	0.18
16	A"	3322	2930	2.50
17	A"	1694	1495	0.43
18	A"	1682	1484	0.14
19	A"	1586	1399	5.11
20	A"	1510	1332	13.35
21	A"	1247	1100	0.01
22	A"	1051	927	0.01
23	A"	1026	905	1.56
24	A"	110	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.544	0.000
C2	-0.015	-0.203	1.315
C3	-0.015	-0.203	-1.315
H4	0.347	1.579	0.000
H5	-0.702	-1.060	1.279
H6	-0.702	-1.060	-1.279
H7	0.986	-0.597	1.562
H8	-0.322	0.453	2.141
H9	0.986	-0.597	-1.562
H10	-0.322	0.453	-2.141

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5122	1.5122	1.0961	2.1638	2.1638	2.1783	2.1648	2.1783	2.1648
C2	1.5122		2.6295	2.2436	1.0991	2.8172	1.1042	1.0986	3.0714	3.5309
C3	1.5122	2.6295		2.2436	2.8172	1.0991	3.0714	3.5309	1.1042	1.0986
H4	1.0961	2.2436	2.2436		3.1145	3.1145	2.7535	2.5096	2.7535	2.5096
H5	2.1638	1.0991	2.8172	3.1145		2.5589	1.7736	1.7823	3.3376	3.7595
H6	2.1638	2.8172	1.0991	3.1145	2.5589		3.3376	3.7595	1.7736	1.7823
H7	2.1783	1.1042	3.0714	2.7535	1.7736	3.3376		1.7744	3.1240	4.0652
H8	2.1648	1.0986	3.5309	2.5096	1.7823	3.7595	1.7744		4.0652	4.2822
H9	2.1783	3.0714	1.1042	2.7535	3.3376	1.7736	3.1240	4.0652		1.7744
H10	2.1648	3.5309	1.0986	2.5096	3.7595	1.7823	4.0652	4.2822	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.933	C1	C2	H7	111.777
C1	C2	H8	111.036	C1	C3	H6	110.933
C1	C3	H9	111.777	C1	C3	H10	111.036
C2	C1	C3	120.787	C2	C1	H4	117.792
C3	C1	H4	117.792	H5	C2	H7	107.216
H5	C2	H8	108.381	H6	C3	H9	107.216
H6	C3	H10	108.381	H7	C2	H8	107.316
H9	C3	H10	107.316

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)

using model chemistry: PBE1PBE/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.052
2	C	-0.248
3	C	-0.248
4	H	0.062
5	H	0.081
6	H	0.081
7	H	0.080
8	H	0.082
9	H	0.080
10	H	0.082

	x	y	z	Total
	0.173	-0.143	0.000	0.225
CHELPG
AIM
ESP

	x	y	z
x	1.849	0.094	0.000
y	0.094	2.358	0.000
z	0.000	0.000	2.749

<r²>	61.414
(<r²>)^1/2	7.837

All results from a given calculation for CH3CHCH3 (Isopropyl radical)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)